4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C24H32ClN7O2 — CID 87440701

IUPAC4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C24H32ClN7O2/c1-23(2,32-5-3-31(4-6-32)19-9-18(25)28-14-29-19)21(27-13-26)30-20-16-7-15-8-17(20)12-24(10-15,11-16)22(33)34/h9,14-17,20H,3-8,10-12H2,1-2H3,(H,27,30)(H,33,34)
InChIKeyUSQSKFDAWCFUPK-UHFFFAOYSA-N
MW486.02 g/mol
LogP2.78
Rot. Bonds5

About 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440701) has the molecular formula C24H32ClN7O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440701
Molecular FormulaC24H32ClN7O2
Molecular Weight486.02 g/mol
Exact Mass485.23
IUPAC Name4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C24H32ClN7O2/c1-23(2,32-5-3-31(4-6-32)19-9-18(25)28-14-29-19)21(27-13-26)30-20-16-7-15-8-17(20)12-24(10-15,11-16)22(33)34/h9,14-17,20H,3-8,10-12H2,1-2H3,(H,27,30)(H,33,34)
InChIKeyUSQSKFDAWCFUPK-UHFFFAOYSA-N
XLogP2.78
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87440701) is 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2cc(Cl)ncn2)CC1.
What is the InChIKey of 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is USQSKFDAWCFUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O2/c1-23(2,32-5-3-31(4-6-32)19-9-18(25)28-14-29-19)21(27-13-26)30-20-16-7-15-8-17(20)12-24(10-15,11-16)22(33)34/h9,14-17,20H,3-8,10-12H2,1-2H3,(H,27,30)(H,33,34).
What are the key properties of 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 486.02 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).